ChemSpider 2D Image | (2S)-2-[(2R,2'R,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]-6-[(2R,2'R,6'S,7'R,8a'S)-4,6', 7'-trihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]hexanoic acid | C52H70N2O11

(2S)-2-[(2R,2'R,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]-6-[(2R,2'R,6'S,7'R,8a'S)-4,6', 7'-trihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]hexanoic acid

  • Molecular FormulaC52H70N2O11
  • Average mass899.119 Da
  • Monoisotopic mass898.497986 Da
  • ChemSpider ID8852524

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-[(2R,2'R,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]-6-[(2R,2'R,6'S,7'R,8a'S)-4,6', 7'-trihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]hexanoic acid [ACD/IUPAC Name]
Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-hexanoic acid, α-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2, 3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-, (αS,2R,2'R,6'S,7'R,8'aS)- [ACD/Index Name]
Stachybocin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 241.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 503.54
ACD/KOC (pH 5.5): 727.70
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 18.95
ACD/KOC (pH 7.4): 27.39
Polar Surface Area: 198 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 646.3±5.0 cm3

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